FMO DATABASE

FMODB ID: 2NRKR

Calculation Name: 3EZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EZO

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JQ66

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4083384.244963
FMO2-HF: Nuclear repulsion	3972158.282808
FMO2-HF: Total energy	-111225.962155
FMO2-MP2: Total energy	-111550.301093

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.091	-1.862	4.571	-4.505	-9.295	-0.03

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.031

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	PHE	0	0.029	0.008	2.607	-4.794	-0.692	0.861	-2.184	-2.778	-0.007
4	A	3	ALA	0	0.017	0.017	4.955	0.401	0.472	-0.001	-0.007	-0.063	0.000
5	A	4	PHE	0	0.010	0.009	8.460	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.024	-0.011	11.544	0.111	0.111	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.025	-0.004	14.402	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.032	0.011	17.889	0.031	0.031	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.046	0.021	20.823	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.003	-0.022	24.385	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.027	-0.006	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.043	-0.016	23.632	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.049	-0.001	25.720	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.034	-0.040	27.991	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.025	0.017	30.324	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.032	0.019	31.611	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.109	-0.021	26.313	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.020	0.005	24.768	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	18	ASN	0	0.025	0.008	27.324	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.015	0.013	25.362	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	PHE	0	0.015	-0.004	19.869	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.002	0.013	26.089	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.885	-0.921	28.696	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.027	-0.002	23.028	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.025	0.005	26.304	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.081	0.040	22.111	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.034	0.009	23.998	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.841	0.888	26.409	0.126	0.126	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.852	-0.919	27.569	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.057	-0.045	25.304	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.042	-0.023	28.250	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.874	-0.918	30.759	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.831	-0.903	28.974	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.006	-0.011	30.222	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.022	-0.031	32.187	0.006	0.006	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.881	-0.915	35.499	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.040	-0.020	33.881	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.111	-0.070	32.765	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.004	0.011	37.033	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.033	-0.019	37.364	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.790	-0.898	36.867	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.030	0.013	31.486	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.034	0.011	32.484	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.891	0.944	33.532	0.084	0.084	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.002	0.019	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.035	-0.026	29.065	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.044	-0.016	32.866	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.898	-0.966	34.047	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.079	-0.020	36.451	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.044	0.010	37.525	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.010	-0.013	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.933	-0.967	37.069	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.854	-0.926	39.154	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.049	-0.006	31.671	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.031	-0.025	33.785	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.039	0.054	35.334	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.013	0.012	34.121	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.007	-0.016	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.018	-0.014	34.812	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.024	-0.033	29.848	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.011	0.003	29.295	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.034	0.012	28.575	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.042	0.037	29.089	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	63	MET	0	-0.036	-0.013	23.600	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.038	-0.003	24.212	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.006	-0.020	24.285	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.005	0.012	24.941	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.016	0.006	20.169	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.010	-0.006	20.062	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.019	0.012	21.293	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.046	-0.010	18.675	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.003	-0.010	14.081	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.862	0.897	17.747	0.135	0.135	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.018	0.007	19.778	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.038	-0.027	9.463	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.003	-0.006	15.333	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.010	0.004	16.546	0.018	0.018	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.029	-0.011	16.166	0.030	0.030	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.017	-0.006	14.694	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.007	-0.003	11.277	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.024	-0.012	7.842	0.070	0.070	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.015	0.004	9.970	0.021	0.021	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.018	0.026	8.677	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.069	-0.050	7.319	0.362	0.362	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.021	-0.016	9.087	0.154	0.154	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.006	0.004	10.911	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.055	0.024	13.619	0.064	0.064	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.019	-0.001	16.307	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.020	0.008	18.920	0.028	0.028	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.041	-0.008	21.545	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.045	-0.014	24.645	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.069	0.034	21.429	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.849	-0.920	20.641	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.018	-0.008	21.813	0.008	0.008	0.000	0.000	0.000	0.000
95	A	94	THR	0	0.048	0.015	20.357	0.010	0.010	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.009	0.016	17.558	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.026	0.005	18.806	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.044	-0.007	21.365	0.008	0.008	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.006	0.013	16.874	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.007	-0.008	17.644	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.085	-0.047	18.568	0.023	0.023	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.026	0.027	21.963	0.015	0.015	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.011	0.001	23.844	0.012	0.012	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.049	0.035	25.251	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	104	PHE	0	0.032	0.003	25.448	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.892	0.940	27.121	0.076	0.076	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.869	-0.941	30.109	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.047	-0.037	27.126	0.003	0.003	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.008	0.019	29.087	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	PRO	0	-0.006	-0.007	31.193	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.002	0.023	29.124	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.007	0.002	27.848	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.923	0.980	31.286	0.071	0.071	0.000	0.000	0.000	0.000
114	A	113	PHE	0	-0.001	-0.002	34.576	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.856	0.912	28.096	0.096	0.096	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.006	0.003	33.515	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.026	0.012	34.800	0.004	0.004	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.029	-0.024	36.501	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.003	-0.013	31.316	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.053	-0.017	36.659	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.007	-0.018	38.999	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.081	-0.016	39.448	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.022	0.006	41.379	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	PRO	0	0.007	0.003	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.074	0.019	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.015	-0.006	44.934	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.016	0.020	44.061	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.078	0.010	41.580	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.050	-0.007	38.796	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	0.020	0.022	31.211	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.017	0.010	34.857	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.008	0.014	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.026	0.003	31.676	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.055	-0.045	29.255	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	134	GLY	0	-0.057	-0.053	29.537	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.016	0.032	30.762	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.845	-0.899	27.866	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.809	-0.931	26.057	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.849	-0.914	28.820	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.037	-0.034	31.476	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	VAL	0	-0.032	-0.011	31.278	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.850	0.909	27.123	0.061	0.061	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.002	0.006	34.509	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.002	0.002	36.754	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.060	-0.030	35.934	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.010	0.017	38.662	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.838	-0.916	40.487	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.011	-0.013	41.359	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.006	-0.010	41.213	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.070	-0.016	43.749	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.078	-0.048	45.732	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.018	0.004	45.830	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.007	0.009	40.208	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.006	0.001	38.029	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.791	-0.847	34.927	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.053	0.015	31.176	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.019	-0.008	30.582	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.069	-0.028	26.052	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.077	0.039	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.022	0.025	22.307	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.056	0.007	20.836	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.097	0.053	20.269	0.019	0.019	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.037	0.006	23.246	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	163	GLN	0	-0.012	-0.016	24.289	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.042	0.026	26.009	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.036	-0.008	28.385	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.021	0.011	30.553	0.004	0.004	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.018	-0.011	33.723	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.040	0.026	35.922	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.007	-0.017	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.833	0.911	41.811	0.057	0.057	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.086	0.043	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.065	0.043	42.781	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.021	-0.008	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.938	-0.968	40.773	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.855	0.937	43.347	0.043	0.043	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.035	0.008	38.702	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	CYS	0	-0.095	-0.065	39.124	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.897	-0.924	40.150	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	179	ILE	0	0.072	0.029	40.678	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.022	-0.011	36.747	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.864	0.919	38.257	0.066	0.066	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.914	-0.947	40.147	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.788	0.888	37.999	0.048	0.048	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.013	0.016	37.498	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.064	-0.021	34.618	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.931	0.960	28.545	0.127	0.127	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.921	0.953	32.450	0.113	0.113	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.071	0.045	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.030	-0.018	36.036	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.059	0.026	36.169	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.017	0.006	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	PRO	0	-0.019	-0.009	35.174	0.005	0.005	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.010	-0.003	33.784	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.014	-0.014	37.180	0.003	0.003	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.033	0.021	37.837	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.034	0.008	36.932	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.047	0.001	32.500	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.021	0.018	28.312	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	199	SER	0	-0.014	-0.002	32.277	0.003	0.003	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.001	-0.043	35.476	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.040	-0.028	37.670	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.041	-0.017	34.780	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.932	0.949	37.729	0.027	0.027	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.006	-0.003	38.909	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.013	-0.007	36.331	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	SER	0	0.000	-0.014	34.193	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.807	-0.881	36.224	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.899	0.981	38.990	0.048	0.048	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.011	-0.005	32.440	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.875	0.927	35.410	0.026	0.026	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.946	-0.969	36.597	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.015	-0.006	34.042	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.014	-0.018	30.774	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.015	0.013	34.504	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.020	-0.003	37.089	0.003	0.003	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.024	-0.003	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.828	-0.901	31.881	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.036	-0.010	26.771	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.821	0.891	25.731	0.042	0.042	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.008	-0.006	23.812	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	221	PRO	0	-0.030	0.000	19.218	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.862	0.937	16.907	0.188	0.188	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.038	-0.015	13.030	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.019	0.009	13.781	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.049	0.012	14.791	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.022	0.003	15.252	0.024	0.024	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.012	-0.005	17.769	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.002	-0.035	20.734	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.004	0.011	22.705	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.765	-0.870	24.454	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.042	-0.010	18.764	0.009	0.009	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.006	0.007	20.033	0.023	0.023	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.005	0.000	16.080	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.013	0.000	19.534	0.014	0.014	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.000	-0.015	22.024	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.800	-0.920	23.541	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.020	0.008	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.003	0.002	28.512	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.016	0.008	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.017	0.000	23.757	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.852	0.919	26.577	0.022	0.022	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.838	-0.905	29.807	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.002	0.004	25.803	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.018	-0.013	25.314	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.053	-0.016	28.527	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.735	0.815	28.331	0.014	0.014	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.032	-0.011	24.416	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.002	0.001	29.008	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.038	-0.019	31.657	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.036	0.027	31.092	0.005	0.005	0.000	0.000	0.000	0.000
252	A	251	PRO	0	-0.020	-0.015	28.044	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.011	-0.002	23.318	0.002	0.002	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.760	0.853	23.068	0.018	0.018	0.000	0.000	0.000	0.000
255	A	254	TRP	0	0.026	0.011	16.134	0.014	0.014	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.022	0.004	18.342	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.780	-0.864	17.739	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.039	-0.005	16.948	0.026	0.026	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.012	0.006	12.841	0.022	0.022	0.000	0.000	0.000	0.000
260	A	259	GLN	0	0.004	-0.007	12.862	0.041	0.041	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.033	-0.024	13.387	0.009	0.009	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.002	-0.015	9.296	0.080	0.080	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.031	0.017	8.770	0.222	0.222	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.880	0.952	8.663	0.034	0.034	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.903	-0.925	9.322	0.520	0.520	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.011	-0.003	6.002	0.329	0.329	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.080	-0.026	4.049	1.315	2.274	0.116	-0.321	-0.754	-0.002
268	A	267	THR	0	0.057	0.008	2.690	-5.034	-2.727	1.533	-1.167	-2.674	-0.012
269	A	268	HIS	0	0.014	0.025	2.732	-3.037	-1.374	2.064	-0.817	-2.910	-0.009
270	A	269	VAL	0	0.027	0.007	5.061	0.303	0.332	-0.001	0.000	-0.027	0.000
271	A	270	ILE	0	0.003	0.007	7.631	0.042	0.042	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.806	-0.896	10.549	-0.259	-0.259	0.000	0.000	0.000	0.000
273	A	272	CYS	0	-0.027	-0.010	14.250	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.042	0.000	15.904	0.050	0.050	0.000	0.000	0.000	0.000
275	A	274	PRO	0	-0.012	-0.004	19.412	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.044	0.009	22.109	0.004	0.004	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.822	0.920	19.298	0.309	0.309	0.000	0.000	0.000	0.000
278	A	277	VAL	0	0.041	0.032	19.959	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.003	-0.008	16.743	0.003	0.003	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.033	0.018	15.105	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.056	-0.026	16.027	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.021	-0.014	18.207	0.008	0.008	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.018	0.007	11.584	0.017	0.017	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.896	0.946	14.744	0.461	0.461	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.826	0.915	15.788	0.221	0.221	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.055	-0.023	15.269	0.029	0.029	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.834	-0.923	11.197	-0.380	-0.380	0.000	0.000	0.000	0.000
288	A	287	GLY	0	-0.004	0.008	12.426	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	288	ASN	0	-0.103	-0.055	8.773	-0.057	-0.057	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.054	-0.008	7.760	-0.277	-0.277	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.016	-0.009	6.296	0.116	0.116	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.026	-0.011	7.965	-0.091	-0.091	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.017	0.005	10.526	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.045	-0.047	11.876	0.066	0.066	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.026	0.026	13.549	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	295	PHE	0	0.007	-0.015	16.225	0.029	0.029	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.840	-0.899	19.668	-0.271	-0.271	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.049	0.013	19.540	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.040	0.039	18.899	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.037	-0.053	17.031	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.012	-0.010	15.095	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.867	-0.929	13.933	-0.430	-0.430	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.842	-0.918	13.375	-0.524	-0.524	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.054	-0.031	10.812	-0.120	-0.120	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.047	-0.025	9.250	-0.234	-0.234	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.734	0.881	8.914	0.375	0.375	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.032	-0.007	4.090	-0.215	-0.117	-0.001	-0.009	-0.089	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)